1-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C42H44F3IrN2O2S- — CID 164702998

About 1-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

1-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 164702998) has the molecular formula C42H44F3IrN2O2S- and a molecular weight of 890.10 g/mol. Its IUPAC name is 1-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 164702998
• Molecular Formula: C42H44F3IrN2O2S-
• Molecular Weight: 890.10 g/mol
• Exact Mass: 890.27
• IUPAC Name: 1-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CC(C)(C)c1cc(-c2nnc(C(F)(F)F)c3cc4ccccc4cc23)[c-]c2cc3sccc3cc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
• InChI: InChI=1S/C29H20F3N2S.C13H24O2.Ir/c1-28(2,3)24-14-20(10-19-15-25-18(8-9-35-25)13-21(19)24)26-22-11-16-6-4-5-7-17(16)12-23(22)27(34-33-26)29(30,31)32;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-9,11-15H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: HJFWOTXYGDLQQT-DZTQYQPZSA-N
• XLogP: 12.80
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.10
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 1-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 164702998) is 1-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 1-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 1-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2nnc(C(F)(F)F)c3cc4ccccc4cc23)[c-]c2cc3sccc3cc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].

What is the InChIKey of 1-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is HJFWOTXYGDLQQT-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H20F3N2S.C13H24O2.Ir/c1-28(2,3)24-14-20(10-19-15-25-18(8-9-35-25)13-21(19)24)26-22-11-16-6-4-5-7-17(16)12-23(22)27(34-33-26)29(30,31)32;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-9,11-15H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of 1-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

1-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 890.10 g/mol, XLogP of 12.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 164702998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).